382514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 14 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 29 30 31 31 31 32 32 32 13 19 14 20 15 29 16 30 25 37 26 38 27 39 28 40 29 30 13 16 17 14 15 18 15 16 19 21 20 22 23 24 25 33 26 34 27 35 28 36 27 28 31 32 41 42 43 44 45 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 2 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 3.8611 7.0671 3.732 7.1962 6.0512 4.877 4.02 6.9082 2.866 8.0622 5.4641 5.4641 4.5981 6.3301 4.5981 6.3301 5.2549 5.6733 4.2662 6.662 5.8756 5.0526 3.8297 7.0985 5.461 5.4672 4.4311 6.4971 2.866 8.0622 2 8.9282 6.4915 4.4367 3.2123 7.7159 5.8007 5.1275 3.4032 7.5251 2.31 1.4631 1.69 8.6182 9.4651 9.2382 -1.1671 1.1671 1 -1 -4.5566 4.5566 -4.7683 4.7683 -0.5 0.5 -1 1 -0.5 0.5 0.5 -0.5 -1.9718 1.9718 -2.0749 2.0749 -2.8006 2.8006 -3.0138 3.0138 -3.7494 3.7494 -3.8567 3.8567 0.5 -0.5 1 -1 -2.7292 2.7292 -3.071 3.071 -5.1238 5.1238 -4.8302 4.8302 1.5369 1.31 0.4631 -1.5369 -1.31 -0.4631 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 11 11 11 12 12 12 13 14 17 17 18 18 19 20 21 22 23 24 25 26 13 19 14 20 13 16 17 14 15 18 15 16 19 21 20 22 23 24 25 26 27 28 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 697 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0783C000000000000000000000000000001224000003060C000000000004801FE00001A00000800000C04809800320EC00006408802A0D208020208002420000088014688C80D273686341E827B63A5E0150BB987CBEEFCEEE100010800084000C200021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (12-acetoxy-6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl) acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid (12-acetyloxy-6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]eicosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (12-acetyloxy-6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.0<SUP>3,11</SUP>.0<SUP>4,9</SUP>.0<SUP>14,19</SUP>]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl) acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (12-acetyloxy-6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl) acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [12-acetyloxy-6,7,16,17-tetrakis(oxidanyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid (12-acetoxy-6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]eicosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H14O10/c1-7(23)29-19-17-9-3-11(25)13(27)5-15(9)32-22(17)20(30-8(2)24)18-10-4-12(26)14(28)6-16(10)31-21(18)19/h3-6,25-28H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CCNILPFRYYKQOP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.05869664 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H14O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC1=C2C(=C(C3=C1C4=CC(=C(C=C4O3)O)O)OC(=O)C)C5=CC(=C(C=C5O2)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC1=C2C(=C(C3=C1C4=CC(=C(C=C4O3)O)O)OC(=O)C)C5=CC(=C(C=C5O2)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 160 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.05869664 32 0 0 0 0 0 0 0 1 -1